NBO-Analysis of peri-dihydroxy-9,10-anthraquinones and their deprotonated forms

Author: Sereda, Grigoriy A.

Source: Journal of Chemical Research, Volume 2004, Number 11, November 2004 , pp. 775-777(3)

Publisher: Science Reviews 2000 Ltd

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Abstract:

The natural bonding orbitals (NBO) approach is employed to gain a deeper insight into the nature of intramolecular interactions in a series of peri-hydroxyderivatives of 9,10-anthraquinones and their deprotonated forms. The intuitive predictions of relative energies of these species and the strength of hydrogen bonding were confirmed by the NBO analysis, whereas intuitive evaluation of the role of steric effects in the stability of deprotonated hydroxyanthraquinones seemed to be exaggerated.

Keywords: KEYWORDS NATURAL ORBITALS, ACIDITY, COMPUTATIONAL

Document Type: Research article

DOI: 10.3184/0308234043431555

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